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6 results in Keywords: Thermodynamic Integration

Theoretical and Computational Chemistry

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Lieyang Chen, Anthony Cruz, Daniel R. Roe, Andrew Simmonett, Lauren Wickstrom, Nanjie Deng, Tom Kurtzman

Version 2 posted 17 November 2020

528

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Physical Chemistry

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version 2 posted 03 September 2020

883

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Theoretical and Computational Chemistry

Calculated hydration free energies become less accurate with increases in molecular weight

Version 1 posted 25 March 2024

98

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Theoretical and Computational Chemistry

Blinded Prediction of Protein-Ligand Binding Affinity Using Amber Thermodynamic Integration for the 2018 D3R Grand Challenge 4

Junjie Zou, Chuan Tian, Carlos Simmerling

Version 1 posted 24 June 2019

1,066

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Physical Chemistry

The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis

Mengting Jin, Ondřej Veselý, Christopher Heard, Martin Kubů, Petr Nachtigal, Jiří Čejka, Lukas Grajciar

Version 1 posted 25 May 2021

193

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Physical Chemistry

Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

Zhaoxi Sun, Xiaohui Wang, John Z. H. Zhang

Version 1 posted 15 July 2019

638

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